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NiSO8

Alexandria ALEX

Alex-ID: agm024337679 · 空间群: C2/c (#15)

基础信息

化学式
NiSO8
Alex-ID
agm024337679
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
238.51
ų
晶胞参数 a
5.3255
Å
晶胞参数 b
5.3255
Å
晶胞参数 c
8.8511
Å
α 角
88.29
°
β 角
91.71
°
γ 角
108.05
°

组成

元素组成(原子分数)
组成信息
化学式
NiSO8
Ni
2.00 · 10.0%
S
2.00 · 10.0%
O
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.0588
eV/atom
形成能
-1.1324
eV/atom
校正后总能量
-121.8022
eV
原始总能量
-104.9106
eV

电子结构

间接带隙
0.4355
eV
直接带隙
0.5556
eV
费米能级态密度
-0.1972
总磁矩
7.9448
μB

其他信息

原型 ID

ABC8_39_spg15

分解产物

NiO8 NiSO4 SO12

计算时间

2024-12-20 06:21:31

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024337679).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm024337679
data_agm024337679
_cell_length_a     5.32547
_cell_length_b     5.32547
_cell_length_c     8.85105
_cell_angle_alpha  88.28524
_cell_angle_beta   91.71476
_cell_angle_gamma  108.04755
_cell_volume       238.50775
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  S1 S 0.04517 0.04517 0.75000 1.00000
  S2 S 0.95483 0.95483 0.25000 1.00000
  O1 O 0.70115 0.92063 0.32745 1.00000
  O2 O 0.92063 0.70115 0.17255 1.00000
  O3 O 0.29885 0.07937 0.67255 1.00000
  O4 O 0.07937 0.29885 0.82745 1.00000
  O5 O 0.81990 0.99478 0.64068 1.00000
  O6 O 0.99478 0.81990 0.85932 1.00000
  O7 O 0.18010 0.00522 0.35932 1.00000
  O8 O 0.00522 0.18010 0.14068 1.00000
  O9 O 0.23719 0.58682 0.53115 1.00000
  O10 O 0.58682 0.23719 0.96885 1.00000
  O11 O 0.76281 0.41318 0.46885 1.00000
  O12 O 0.41318 0.76281 0.03115 1.00000
  O13 O 0.16367 0.47148 0.41079 1.00000
  O14 O 0.47148 0.16367 0.08921 1.00000
  O15 O 0.83633 0.52852 0.58921 1.00000
  O16 O 0.52852 0.83633 0.91079 1.00000
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